1-[(4-ethylphenyl)methyl]-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 667763
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccnc1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C20H24N4O2/c1-2-15-3-5-16(6-4-15)13-24-14-17(11-19(24)25)20(26)23-8-7-18-12-21-9-10-22-18/h3-6,9-10,12,17H,2,7-8,11,13-14H2,1H3,(H,23,26)
• InChIKey: VVLXNNFRDKHDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-ethylbenzyl)-5-oxo-N-[2-(2-pyrazinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.126688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72952384
• LogD (pH = 7.4): 0.7295282
• Log P: 0.72952825
• 摩尔折射率: 98.6902 cm^3
• 极化性: 38.15334 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.22
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6